CID 1122648

113518-47-1

Structural Information

Molecular Formula
C22H19N5OS
SMILES
CC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4
InChI
InChI=1S/C22H19N5OS/c1-16-7-5-6-10-19(16)24-20(28)15-29-22-26-25-21(17-11-13-23-14-12-17)27(22)18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,24,28)
InChIKey
VDGVMKWFPVTEKR-UHFFFAOYSA-N
Compound name
N-(2-methylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.13104 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.13832 194.2
[M+Na]+ 424.12026 202.5
[M-H]- 400.12376 202.4
[M+NH4]+ 419.16486 201.3
[M+K]+ 440.09420 194.3
[M+H-H2O]+ 384.12830 182.6
[M+HCOO]- 446.12924 209.7
[M+CH3COO]- 460.14489 203.0
[M+Na-2H]- 422.10571 195.2
[M]+ 401.13049 196.3
[M]- 401.13159 196.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.